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ACROSORGANICS-ZINC02548966

 MMsINC code: MMs00014176
Type: Ionized
Formula: C7H16NO2+
SMILES:   O(C(=O)C(C[NH+](C)C)C)C
InChI:   InChI=1/C7H15NO2/c1-6(5-8(2)3)7(9)10-4/h6H,5H2,1-4H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.84523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: 0.0441  SlogP: -1.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150134  Sterimol/B1: 2.12843  Sterimol/B2: 2.55036  Sterimol/B3: 4.28459
  Sterimol/B4: 4.86009  Sterimol/L: 11.8706 
 
 Surface and Volume Properties
  Accessible surface: 365.854  Positive charged surface: 318.397  Negative charged surface: 47.457  Volume: 163.875
  Hydrophobic surface: 262.19  Hydrophilic surface: 103.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00014175
ACROSORGANICS-ZINC02548966